Complete basis set limit ionization potentials of O3 and NO2 using the multiconfigurational spin tensor electron propagator method (MCSTEP)

Alexander J. McKellar; Dodi Heryadi; Danny L. Yeager; Jeffrey A. Nichols

doi:10.1016/S0301-0104(98)00286-9

Complete basis set limit ionization potentials of O₃ and NO₂ using the multiconfigurational spin tensor electron propagator method (MCSTEP)

Alexander J. McKellar, Dodi Heryadi, Danny L. Yeager, Jeffrey A. Nichols

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Abstract

We have calculated low-lying principal vertical ionization potentials (IPs) of O₃ and NO₂ with the multiconfigurational spin tensor electron propagator method (MCSTEP) using several different basis sets. We obtain an estimate of complete basis set limit (CBS) MCSTEP IPs. This is the first time CBS estimates have been used with MCSTEP. We show that MCSTEP is accurate and reliable compared with experiment at the CBS limit for obtaining low-lying vertical IPs for open shell molecules such as NO₂ and highly correlated molecules such as O₃. Our results confirm previous assignments of photoelectron peaks based on calculations made using less accurate methods.

Original language	English
Pages (from-to)	1-9
Number of pages	9
Journal	Chemical Physics
Volume	238
Issue number	1
DOIs	https://doi.org/10.1016/S0301-0104(98)00286-9
State	Published - Nov 1 1998
Externally published	Yes

Funding

AJM, DH, and DLY would like to acknowledge support for this research from The Robert A. Welch Foundation Grant No. A-770. JAN wishes to acknowledge support of the Office of Health and Environmental Research, which funds the Environmental Molecular Sciences Laboratory Project, D-384, performed under Contract DE-ACO6-76RLO 1830 with Battelle Memorial Institute, which operates the Pacific Northwest Laboratory for the U.S. Department of Engergy. We also especially thank Jack Simons from the University of Utah for providing the MESSKIT suite of codes which we used to obtain MCSCF.

Funders	Funder number
Office of Health and Environmental Research	D-384, DE-ACO6-76RLO 1830
U.S. Department of Engergy
Welch Foundation
Battelle

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abstract = "We have calculated low-lying principal vertical ionization potentials (IPs) of O3 and NO2 with the multiconfigurational spin tensor electron propagator method (MCSTEP) using several different basis sets. We obtain an estimate of complete basis set limit (CBS) MCSTEP IPs. This is the first time CBS estimates have been used with MCSTEP. We show that MCSTEP is accurate and reliable compared with experiment at the CBS limit for obtaining low-lying vertical IPs for open shell molecules such as NO2 and highly correlated molecules such as O3. Our results confirm previous assignments of photoelectron peaks based on calculations made using less accurate methods.",

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AU - McKellar, Alexander J.

AU - Heryadi, Dodi

AU - Yeager, Danny L.

AU - Nichols, Jeffrey A.

PY - 1998/11/1

Y1 - 1998/11/1

N2 - We have calculated low-lying principal vertical ionization potentials (IPs) of O3 and NO2 with the multiconfigurational spin tensor electron propagator method (MCSTEP) using several different basis sets. We obtain an estimate of complete basis set limit (CBS) MCSTEP IPs. This is the first time CBS estimates have been used with MCSTEP. We show that MCSTEP is accurate and reliable compared with experiment at the CBS limit for obtaining low-lying vertical IPs for open shell molecules such as NO2 and highly correlated molecules such as O3. Our results confirm previous assignments of photoelectron peaks based on calculations made using less accurate methods.

AB - We have calculated low-lying principal vertical ionization potentials (IPs) of O3 and NO2 with the multiconfigurational spin tensor electron propagator method (MCSTEP) using several different basis sets. We obtain an estimate of complete basis set limit (CBS) MCSTEP IPs. This is the first time CBS estimates have been used with MCSTEP. We show that MCSTEP is accurate and reliable compared with experiment at the CBS limit for obtaining low-lying vertical IPs for open shell molecules such as NO2 and highly correlated molecules such as O3. Our results confirm previous assignments of photoelectron peaks based on calculations made using less accurate methods.

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ER -

Complete basis set limit ionization potentials of O₃ and NO₂ using the multiconfigurational spin tensor electron propagator method (MCSTEP)

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